MMsINC Database Search


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MMsINC code: MMs01203267

Type: Neutral
Formula: C₂₁H₂₀N₄OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCCN)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H20N4OS/c1-14-7-9-16(10-8-14)25-21-17(13-18(27-21)20(26)23-12-11-22)19(24-25)15-5-3-2-4-6-15/h2-10,13H,11-12,22H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.091 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -6.66323	SlogP: 3.75092	Reactive groups: 0

Topological Properties
Globularity: 0.028174	Sterimol/B1: 2.23945	Sterimol/B2: 2.75038	Sterimol/B3: 2.93686
Sterimol/B4: 14.0403	Sterimol/L: 16.3569

Surface and Volume Properties
Accessible surface: 669.735	Positive charged surface: 383.562	Negative charged surface: 280.477	Volume: 362.25
Hydrophobic surface: 541.722	Hydrophilic surface: 128.013

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01203268
COMGENEX-ZINC06769993